N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane

C24H27ClN2O3S — CID 154666068

IUPACN-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane
SMILESC=N/C(=C\C(=C)c1csc(-c2ccc(NC=O)cc2Cl)c1)C1(CO)CC1.COC1CC1
InChIInChI=1S/C20H19ClN2O2S.C4H8O/c1-13(7-19(22-2)20(11-24)5-6-20)14-8-18(26-10-14)16-4-3-15(23-12-25)9-17(16)21;1-5-4-2-3-4/h3-4,7-10,12,24H,1-2,5-6,11H2,(H,23,25);4H,2-3H2,1H3/b19-7-;
InChIKeyKSUHVFOIGMMWFW-LICXOGMASA-N
MW459.01 g/mol
LogP5.80
Rot. Bonds9

About N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane

N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane (PubChem CID 154666068) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane
PubChem CID154666068
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC NameN-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane
SMILESC=N/C(=C\C(=C)c1csc(-c2ccc(NC=O)cc2Cl)c1)C1(CO)CC1.COC1CC1
InChIInChI=1S/C20H19ClN2O2S.C4H8O/c1-13(7-19(22-2)20(11-24)5-6-20)14-8-18(26-10-14)16-4-3-15(23-12-25)9-17(16)21;1-5-4-2-3-4/h3-4,7-10,12,24H,1-2,5-6,11H2,(H,23,25);4H,2-3H2,1H3/b19-7-;
InChIKeyKSUHVFOIGMMWFW-LICXOGMASA-N
XLogP5.80
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane?
The IUPAC name of N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane (CID 154666068) is N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane.
What is the SMILES notation for N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane?
The canonical SMILES for N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane is C=N/C(=C\C(=C)c1csc(-c2ccc(NC=O)cc2Cl)c1)C1(CO)CC1.COC1CC1.
What is the InChIKey of N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane?
The InChIKey is KSUHVFOIGMMWFW-LICXOGMASA-N. The full InChI is InChI=1S/C20H19ClN2O2S.C4H8O/c1-13(7-19(22-2)20(11-24)5-6-20)14-8-18(26-10-14)16-4-3-15(23-12-25)9-17(16)21;1-5-4-2-3-4/h3-4,7-10,12,24H,1-2,5-6,11H2,(H,23,25);4H,2-3H2,1H3/b19-7-;.
What are the key properties of N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane?
N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane has a molecular weight of 459.01 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(3Z)-4-[1-(hydroxymethyl)cyclopropyl]-4-(methylideneamino)buta-1,3-dien-2-yl]thiophen-2-yl]phenyl]formamide;methoxycyclopropane is sourced from PubChem (CID 154666068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).